![CAS 163927-32-0 (S)-(+)-DBD-Py-NCS [=(S)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2,1,3-benzoxadiazole] [for HPLC Labeling] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5569-jpgcontextbwfzdgvyfhjvb3r8mzcwotv8aw1hz2uvanblz3xozwqvadg3lzg5mjg1mtc4mtyzntavqtu1njkuanbnfge3zddkmwvjmmyzmjczy2m1nwe0otq1y2i1zwq3mtbmmwjkzgjhodg5ndlkyjhkzwi3ywewzgnkntdhyzcyodc.jpeg)
CAS RN: 163927-32-0
(S)-(+)-DBD-Py-NCS [=(S)-(+)-4-(N,N-Dimethylaminosulfonyl)-7-(3-isothiocyanatopyrrolidin-1-yl)-2,1,3-benzoxadiazole] [for HPLC Labeling]
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251030 | 100mg | In stock | Shanghai | Inquiry |
- Product code: ICTA5569
- Purity/Analytical Methods: >98.0%(HPLC)
163927-32-0 / 7-[(3S)-3-isothiocyanatopyrrolidin-1-yl]-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
Basic Information
CAS
163927-32-0
Multi CAS
No
Molecular Formula
C13H15N5O3S2
Molecular Weight
353.400000
Exact Mass
353.061632
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)N3CC[C@@H](C3)N=C=S
InChI
InChI=1S/C13H15N5O3S2/c1-17(2)23(19,20)11-4-3-10(12-13(11)16-21-15-12)18-6-5-9(7-18)14-8-22/h3-4,9H,5-7H2,1-2H3/t9-/m0/s1
InChIKey
YMXYIIXTKUQWPC-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
88.32
TPSA
91.9
LogP / Solubility
WLOGP
1.15
MLOGP
1.03
XLogP3
2
Consensus LogP
1.39
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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